An Initio Study of Elastic Properties of Al4Ce and Al2CeZn2 Phases
[1]ZHAO Shafei,PAN Rongkai,ZHOU Sichen,et al.An Initio Study of Elastic Properties of Al4Ce and Al2CeZn2 Phases[J].Journal of Zhengzhou University (Engineering Science),2014,35(02):104-107.[doi:10.3969/j.issn.1671-6833.2014.02.024]
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Journal of Zhengzhou University (Engineering Science)[ISSN
1671-6833/CN
41-1339/T] Volume:
35
Number of periods:
2014 02
Page number:
104-107
Column:
Public date:
2014-04-30
- Title:
- An Initio Study of Elastic Properties of Al4Ce and Al2CeZn2 Phases
- Keywords:
- Al2CeZn2; Al4Ce; structural stability; elastie property; electronie strueture
- CLC:
- -
- Abstract:
- Elastie properties of Al4Ce and Al2CeZn2 phases have been studied within density funetional theoryframework. With substitution of Zn for part Al, the laltice constant a of Al2CeZn2 is reduced while e is in.ereased. Al, CeZn, is thermodynamieally more stable due to the lower formation enthalpy. With the exeeplionof Ces, Cij of Al2CeZn2 is smaller than one of Al4Ce. Due to the lower bulk and shear moduli, Al2CeZn2 hasthe lower resistanee to volume change under applied pressure and the smaller resistanee to shear defomation a.gainst external forees. Al2CeZn2 is more ductile than Al4Ce although both two phases behave as brite materi.als. Furhermore , the elastie anisotropy of Al,CeZn, is smaller than that of Al,Ce. Also, the Debye tempera-ture has been ealeulated. The eleetronie struelures are fiurther investigated to uneover the underlying mecha.nism for elastie properties of Al2CeZn2 and Al4Ce.
- References:
- -
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